1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

C21H19N3O4S — CID 164696405

IUPAC1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2cccc3nccnc23)CC1
InChIInChI=1S/C21H19N3O4S/c25-19(13-2-1-3-15-18(13)23-8-7-22-15)24-9-5-21(6-10-24)14-12-17(20(26)27)29-16(14)4-11-28-21/h1-3,7-8,12H,4-6,9-11H2,(H,26,27)
InChIKeyZHPJGYDKONPJSQ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.09
Rot. Bonds2

About 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid

1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (PubChem CID 164696405) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.

Molecular Properties

Compound Name1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
PubChem CID164696405
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2cccc3nccnc23)CC1
InChIInChI=1S/C21H19N3O4S/c25-19(13-2-1-3-15-18(13)23-8-7-22-15)24-9-5-21(6-10-24)14-12-17(20(26)27)29-16(14)4-11-28-21/h1-3,7-8,12H,4-6,9-11H2,(H,26,27)
InChIKeyZHPJGYDKONPJSQ-UHFFFAOYSA-N
XLogP3.09
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The IUPAC name of 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid (CID 164696405) is 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid.
What is the SMILES notation for 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The canonical SMILES for 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is O=C(O)c1cc2c(s1)CCOC21CCN(C(=O)c2cccc3nccnc23)CC1.
What is the InChIKey of 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
The InChIKey is ZHPJGYDKONPJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-19(13-2-1-3-15-18(13)23-8-7-22-15)24-9-5-21(6-10-24)14-12-17(20(26)27)29-16(14)4-11-28-21/h1-3,7-8,12H,4-6,9-11H2,(H,26,27).
What are the key properties of 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid?
1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(quinoxaline-5-carbonyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 164696405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).